[gmx-users] DMSO_rigid_or_flex

Sang-Min Park sanni at theochem.uni-frankfurt.de
Tue Oct 7 15:15:54 CEST 2008

First of all thank you Justin for your fast reply and the reference for the 
parameters in the dmso.itp file.

And my thank goes of course also to the other people (Mark, Berk, David and so 
on ) who always finds time to answer the questions from a MD-beginner like 

I have some further questions concerning MD simulation in DMSO. 

1. I read somewhere, one has to make the DMSO molecule first rigid. 
    Is this right ? (in which sense ? does the rigid DMSO model show 
    better matching with experimental values in some observables ?)
2. If I have to change the dmso.itp paramters in order to make the
    molecule rigid, 
    should I fix only the distances between the units or 
    should I include additional bonds (as proposed somewhere in the
    archive)  ?   

Thank you in advance



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